3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[1-(morpholin-4-yl)propan-2-yl]propanamide

• ChemBase编号: 793085
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: c12cc(SCCC(=O)NC(CN3CCOCC3)C)ccc1OCCO2
• Canonical SMILES: CC(NC(=O)CCSc1ccc2c(c1)OCCO2)CN1CCOCC1
• InChI: InChI=1S/C18H26N2O4S/c1-14(13-20-5-7-22-8-6-20)19-18(21)4-11-25-15-2-3-16-17(12-15)24-10-9-23-16/h2-3,12,14H,4-11,13H2,1H3,(H,19,21)
• InChIKey: CTAHDXZGTOCHFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[1-(morpholin-4-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[1-(morpholin-4-yl)propan-2-yl]propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-(1-methyl-2-morpholin-4-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.169513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2978413
• LogD (pH = 7.4): 1.3050879
• Log P: 1.3592662
• 摩尔折射率: 98.8388 cm^3
• 极化性: 38.809956 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.99
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7